5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate

C38H36F3N3O4 — CID 54524949

IUPAC5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)C1c1cccnc1C(F)(F)F
InChIInChI=1S/C38H36F3N3O4/c1-25-32(36(45)47-3)34(31-15-10-21-42-35(31)38(39,40)41)33(26(2)43-25)37(46)48-22-20-27-16-18-30(19-17-27)44(23-28-11-6-4-7-12-28)24-29-13-8-5-9-14-29/h4-19,21,32,34H,20,22-24H2,1-3H3
InChIKeyYSMDRURBKIIXCU-UHFFFAOYSA-N
MW655.72 g/mol
LogP7.71
Rot. Bonds11

About 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54524949) has the molecular formula C38H36F3N3O4 and a molecular weight of 655.72 g/mol. Its IUPAC name is 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54524949
Molecular FormulaC38H36F3N3O4
Molecular Weight655.72 g/mol
Exact Mass655.27
IUPAC Name5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)C1c1cccnc1C(F)(F)F
InChIInChI=1S/C38H36F3N3O4/c1-25-32(36(45)47-3)34(31-15-10-21-42-35(31)38(39,40)41)33(26(2)43-25)37(46)48-22-20-27-16-18-30(19-17-27)44(23-28-11-6-4-7-12-28)24-29-13-8-5-9-14-29/h4-19,21,32,34H,20,22-24H2,1-3H3
InChIKeyYSMDRURBKIIXCU-UHFFFAOYSA-N
XLogP7.71
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54524949) is 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)C1c1cccnc1C(F)(F)F.
What is the InChIKey of 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YSMDRURBKIIXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N3O4/c1-25-32(36(45)47-3)34(31-15-10-21-42-35(31)38(39,40)41)33(26(2)43-25)37(46)48-22-20-27-16-18-30(19-17-27)44(23-28-11-6-4-7-12-28)24-29-13-8-5-9-14-29/h4-19,21,32,34H,20,22-24H2,1-3H3.
What are the key properties of 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 655.72 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-(dibenzylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54524949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).